Biological Magnetic Resonance Data Bank

A Repository for Data from NMR Spectroscopy on Proteins, Peptides, Nucleic Acids, and other Biomolecules
Member of WWPDB


Graphical representations:


View large 3D structure

Molecular Formula: C7H8O

Natural Isotopic Abundance Mass: 108.13782

Mono-Isotopic Molecular Masses:

  • C12N14: 108.0575148789
  • C13N14: 115.0809987435
  • C12N15: 108.0575148789
  • C13N15: 115.0809987435

InChI string: InChI=1S/C7H8O/c1-6-2-4-7(8)5-3-6/h2-5,8H,1H3

PubChem Compound (CID): 2879
CAS Registry number: 1319-77-3 1121-70-6 72269-62-6 106-44-5
Sigma-Aldrich: 42429_FLUKA
ChEBI: CHEBI:17847
ChemBank: Spectrum_000850
HSDB: 1814
ChemIDplus: 000106445
ChemSpider: 13880858
EINECS: 203-398-6
CCRIS: 647
NMRShiftDB: 10008600
EPA DSSTox: 1869
CambridgeSoft Corporation: 1928
ZINC: ZINC00897142
UM-BBD: c0127
DrugBank: DB01688
KEGG Compound ID: C01468
NIST Chemistry WebBook: 134806773
PDB Compound ID: PCR

Reference data were obtained primarily from the PubChem database.

Three dimensional molecular rendering uses Jmol.

InChI string and atom numbering calculated using ALATIS (Hesam Dashti, William M. Westler, John L. Markley, Hamid R. Eghbalnia, "Unique identifiers for small molecules enable rigorous labeling of their atoms", Scientific Data 4, Article number: 170073 (2017), doi:10.1038/sdata.2017.73,